vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 22:59:28 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.250 0.471 0.547- 5 1.93 6 2.03 2 0.790 0.471 0.547- 9 1.75 8 1.81 7 2.12 3 0.695 0.265 0.420- 28 1.02 7 2.16 4 0.238 0.676 0.593- 5 0.129 0.478 0.492- 13 1.48 14 1.51 15 1.61 1 1.93 6 0.318 0.325 0.538- 18 1.42 17 1.60 16 1.62 1 2.03 7 0.804 0.381 0.397- 29 1.51 2 2.12 3 2.16 8 0.887 0.554 0.585- 22 1.50 23 1.53 24 1.53 2 1.81 9 0.718 0.425 0.652- 26 1.39 27 1.59 25 1.60 2 1.75 10 0.239 0.992 0.355- 11 0.140 0.739 0.703- 12 0.359 0.583 0.593- 13 0.134 0.602 0.489- 5 1.48 14 0.089 0.422 0.593- 5 1.51 15 0.124 0.420 0.371- 5 1.61 16 0.371 0.310 0.421- 6 1.62 17 0.234 0.244 0.524- 6 1.60 18 0.370 0.318 0.637- 6 1.42 19 0.234 0.700 0.356- 20 0.765 0.554 0.350- 21 0.904 0.321 0.313- 22 0.914 0.570 0.465- 8 1.50 23 0.937 0.464 0.649- 8 1.53 24 0.862 0.660 0.647- 8 1.53 25 0.630 0.494 0.681- 9 1.60 26 0.754 0.438 0.757- 9 1.39 27 0.675 0.303 0.650- 9 1.59 28 0.689 0.240 0.339- 3 1.02 29 0.710 0.384 0.443- 7 1.51 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.250107600 0.470901340 0.546628810 0.790050400 0.471323260 0.547468450 0.694824820 0.265049060 0.419933740 0.237986510 0.675626860 0.592629430 0.129095190 0.477998420 0.492236660 0.318114550 0.324781670 0.537840520 0.803857790 0.380660360 0.396847030 0.886737510 0.554065610 0.584581520 0.718047030 0.424538830 0.652125650 0.239363040 0.991801930 0.354650370 0.140458250 0.738722570 0.703455920 0.358877970 0.582848520 0.592926000 0.133904430 0.601551370 0.488970090 0.089134010 0.422495240 0.593123960 0.124112500 0.420206420 0.370944550 0.371127790 0.310449560 0.421464150 0.233949980 0.243866860 0.524200680 0.370099050 0.317564030 0.636944210 0.234047470 0.699632380 0.356004510 0.765303380 0.553866530 0.349959740 0.903943020 0.320845800 0.312682370 0.913541050 0.570126340 0.464900370 0.936744570 0.464067960 0.648987080 0.861516470 0.660300880 0.647399350 0.630174200 0.494103570 0.680682750 0.754492090 0.438235860 0.757460360 0.674853530 0.303254010 0.649718670 0.689499040 0.239786900 0.339014680 0.710471590 0.384295390 0.442638030 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 15 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.25010760 0.47090134 0.54662881 0.79005040 0.47132326 0.54746845 0.69482482 0.26504906 0.41993374 0.23798651 0.67562686 0.59262943 0.12909519 0.47799842 0.49223666 0.31811455 0.32478167 0.53784052 0.80385779 0.38066036 0.39684703 0.88673751 0.55406561 0.58458152 0.71804703 0.42453883 0.65212565 0.23936304 0.99180193 0.35465037 0.14045825 0.73872257 0.70345592 0.35887797 0.58284852 0.59292600 0.13390443 0.60155137 0.48897009 0.08913401 0.42249524 0.59312396 0.12411250 0.42020642 0.37094455 0.37112779 0.31044956 0.42146415 0.23394998 0.24386686 0.52420068 0.37009905 0.31756403 0.63694421 0.23404747 0.69963238 0.35600451 0.76530338 0.55386653 0.34995974 0.90394302 0.32084580 0.31268237 0.91354105 0.57012634 0.46490037 0.93674457 0.46406796 0.64898708 0.86151647 0.66030088 0.64739935 0.63017420 0.49410357 0.68068275 0.75449209 0.43823586 0.75746036 0.67485353 0.30325401 0.64971867 0.68949904 0.23978690 0.33901468 0.71047159 0.38429539 0.44263803 position of ions in cartesian coordinates (Angst): 3.75161400 5.65081608 6.55954572 11.85075600 5.65587912 6.56962140 10.42237230 3.18058872 5.03920488 3.56979765 8.10752232 7.11155316 1.93642785 5.73598104 5.90683992 4.77171825 3.89738004 6.45408624 12.05786685 4.56792432 4.76216436 13.30106265 6.64878732 7.01497824 10.77070545 5.09446596 7.82550780 3.59044560 11.90162316 4.25580444 2.10687375 8.86467084 8.44147104 5.38316955 6.99418224 7.11511200 2.00856645 7.21861644 5.86764108 1.33701015 5.06994288 7.11748752 1.86168750 5.04247704 4.45133460 5.56691685 3.72539472 5.05756980 3.50924970 2.92640232 6.29040816 5.55148575 3.81076836 7.64333052 3.51071205 8.39558856 4.27205412 11.47955070 6.64639836 4.19951688 13.55914530 3.85014960 3.75218844 13.70311575 6.84151608 5.57880444 14.05116855 5.56881552 7.78784496 12.92274705 7.92361056 7.76879220 9.45261300 5.92924284 8.16819300 11.31738135 5.25883032 9.08952432 10.12280295 3.63904812 7.79662404 10.34248560 2.87744280 4.06817616 10.65707385 4.61154468 5.31165636 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2429 Maximum index for augmentation-charges 4336 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.3584219E+03 (-0.1524471E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2488.90060115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 66.39670814 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00761707 eigenvalues EBANDS = -285.24950799 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 358.42187574 eV energy without entropy = 358.41425868 energy(sigma->0) = 358.41933672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.3557454E+03 (-0.3419201E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2488.90060115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 66.39670814 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00815475 eigenvalues EBANDS = -640.99545760 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.67646382 eV energy without entropy = 2.66830907 energy(sigma->0) = 2.67374557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1136869E+03 (-0.1056093E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2488.90060115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 66.39670814 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02344393 eigenvalues EBANDS = -754.69760657 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -111.01039597 eV energy without entropy = -111.03383990 energy(sigma->0) = -111.01821061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8788496E+01 (-0.8602782E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2488.90060115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 66.39670814 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02362884 eigenvalues EBANDS = -763.48628746 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -119.79889195 eV energy without entropy = -119.82252079 energy(sigma->0) = -119.80676823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2306799E+00 (-0.2302257E+00) number of electron 63.9999947 magnetization augmentation part 0.9422543 magnetization Broyden mixing: rms(total) = 0.23882E+01 rms(broyden)= 0.23871E+01 rms(prec ) = 0.29471E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2488.90060115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 66.39670814 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02320530 eigenvalues EBANDS = -763.71654386 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -120.02957188 eV energy without entropy = -120.05277719 energy(sigma->0) = -120.03730698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.9093796E+01 (-0.6688488E+01) number of electron 63.9999977 magnetization augmentation part -0.7726621 magnetization Broyden mixing: rms(total) = 0.33642E+01 rms(broyden)= 0.33625E+01 rms(prec ) = 0.43619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3805 0.3805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2611.72096942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.27512868 PAW double counting = 2535.24879425 -2436.26981144 entropy T*S EENTRO = -0.09255409 eigenvalues EBANDS = -656.71222510 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -129.12336755 eV energy without entropy = -129.03081346 energy(sigma->0) = -129.09251619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.1729273E+02 (-0.1202214E+01) number of electron 63.9999980 magnetization augmentation part 0.2147133 magnetization Broyden mixing: rms(total) = 0.18353E+01 rms(broyden)= 0.18329E+01 rms(prec ) = 0.24052E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4447 0.6140 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2579.28106950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 72.68088510 PAW double counting = 2744.14170584 -2644.79452796 entropy T*S EENTRO = 0.03893636 eigenvalues EBANDS = -670.76483614 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -111.83063673 eV energy without entropy = -111.86957309 energy(sigma->0) = -111.84361551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.4585575E+01 (-0.5561936E+00) number of electron 63.9999964 magnetization augmentation part 0.0711889 magnetization Broyden mixing: rms(total) = 0.86367E+00 rms(broyden)= 0.86129E+00 rms(prec ) = 0.10493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6957 1.3537 0.5008 0.2326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2576.93722290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.28322134 PAW double counting = 3017.96305108 -2918.67624938 entropy T*S EENTRO = -0.10504197 eigenvalues EBANDS = -668.92108982 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -107.24506208 eV energy without entropy = -107.14002012 energy(sigma->0) = -107.21004810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.1233197E+01 (-0.2855680E+00) number of electron 63.9999962 magnetization augmentation part 0.1267099 magnetization Broyden mixing: rms(total) = 0.42624E+00 rms(broyden)= 0.42518E+00 rms(prec ) = 0.52651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7855 1.7694 0.5696 0.5696 0.2334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2593.11461181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.71296270 PAW double counting = 3593.07193930 -3493.81492677 entropy T*S EENTRO = -0.10562942 eigenvalues EBANDS = -652.90986848 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.01186492 eV energy without entropy = -105.90623549 energy(sigma->0) = -105.97665511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1444859E+00 (-0.1357656E+00) number of electron 63.9999968 magnetization augmentation part 0.0159886 magnetization Broyden mixing: rms(total) = 0.40094E+00 rms(broyden)= 0.39898E+00 rms(prec ) = 0.50710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8021 2.0266 0.7828 0.2307 0.4852 0.4852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2604.89624109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 75.65638710 PAW double counting = 3927.14623088 -3827.96073086 entropy T*S EENTRO = -0.09685173 eigenvalues EBANDS = -641.86444294 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.86737907 eV energy without entropy = -105.77052734 energy(sigma->0) = -105.83509516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.6548942E-01 (-0.2075723E+00) number of electron 63.9999968 magnetization augmentation part 0.2621224 magnetization Broyden mixing: rms(total) = 0.10511E+01 rms(broyden)= 0.10492E+01 rms(prec ) = 0.14114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7545 2.0589 0.7992 0.5689 0.5689 0.2212 0.3099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2610.98252820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.13000262 PAW double counting = 4074.87517363 -3975.68619351 entropy T*S EENTRO = -0.02550929 eigenvalues EBANDS = -636.39208331 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.93286848 eV energy without entropy = -105.90735920 energy(sigma->0) = -105.92436539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) : 0.8560500E-01 (-0.2204738E+00) number of electron 63.9999970 magnetization augmentation part -0.0329231 magnetization Broyden mixing: rms(total) = 0.42526E+00 rms(broyden)= 0.42261E+00 rms(prec ) = 0.55729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7347 2.0851 0.9970 0.6036 0.6036 0.3191 0.3191 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2614.16323884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.33164851 PAW double counting = 4093.39216198 -3994.23833959 entropy T*S EENTRO = -0.13154630 eigenvalues EBANDS = -633.18621881 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.84726348 eV energy without entropy = -105.71571719 energy(sigma->0) = -105.80341472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.9024294E-01 (-0.8868608E-02) number of electron 63.9999962 magnetization augmentation part 0.0060646 magnetization Broyden mixing: rms(total) = 0.32124E+00 rms(broyden)= 0.32012E+00 rms(prec ) = 0.42664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7368 2.0851 1.2318 0.6859 0.5223 0.5223 0.2202 0.3135 0.3135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2614.72168123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.33549845 PAW double counting = 4092.10052686 -3992.92371104 entropy T*S EENTRO = -0.09804195 eigenvalues EBANDS = -632.59788119 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.75702054 eV energy without entropy = -105.65897859 energy(sigma->0) = -105.72433989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.4100062E-01 (-0.1747075E-01) number of electron 63.9999969 magnetization augmentation part 0.1022015 magnetization Broyden mixing: rms(total) = 0.17391E+00 rms(broyden)= 0.17265E+00 rms(prec ) = 0.23244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8205 2.0619 2.0619 0.8495 0.5821 0.5821 0.4473 0.2214 0.2890 0.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2616.16441738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.37566564 PAW double counting = 4084.73234339 -3985.54080814 entropy T*S EENTRO = -0.12078362 eigenvalues EBANDS = -631.14628938 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.71601992 eV energy without entropy = -105.59523630 energy(sigma->0) = -105.67575871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2963788E-02 (-0.1573953E-02) number of electron 63.9999968 magnetization augmentation part 0.0717763 magnetization Broyden mixing: rms(total) = 0.69451E-01 rms(broyden)= 0.69071E-01 rms(prec ) = 0.94712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8271 2.1839 2.1839 0.7694 0.7694 0.5547 0.5547 0.4514 0.2212 0.2911 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2618.66523498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.47273064 PAW double counting = 4073.05315622 -3973.85711361 entropy T*S EENTRO = -0.11780994 eigenvalues EBANDS = -628.75298159 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.71898371 eV energy without entropy = -105.60117377 energy(sigma->0) = -105.67971373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.7785538E-02 (-0.1246401E-02) number of electron 63.9999966 magnetization augmentation part 0.1059895 magnetization Broyden mixing: rms(total) = 0.18815E+00 rms(broyden)= 0.18800E+00 rms(prec ) = 0.25509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 2.3013 2.3013 1.0185 1.0185 0.5735 0.5735 0.4590 0.2215 0.3665 0.2845 0.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2619.54641669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.51117344 PAW double counting = 4073.09400310 -3973.88745400 entropy T*S EENTRO = -0.12354631 eigenvalues EBANDS = -627.92279835 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.72676925 eV energy without entropy = -105.60322293 energy(sigma->0) = -105.68558714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) : 0.3565641E-03 (-0.2737823E-02) number of electron 63.9999967 magnetization augmentation part 0.0406254 magnetization Broyden mixing: rms(total) = 0.12392E+00 rms(broyden)= 0.12341E+00 rms(prec ) = 0.16693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8542 2.4459 2.2752 1.1294 1.0668 0.6938 0.5390 0.5390 0.4504 0.2217 0.2828 0.2828 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2620.94279912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.56547533 PAW double counting = 4065.77955738 -3966.56813131 entropy T*S EENTRO = -0.10848038 eigenvalues EBANDS = -626.60030414 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.72641268 eV energy without entropy = -105.61793230 energy(sigma->0) = -105.69025256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.2958118E-02 (-0.2937144E-03) number of electron 63.9999966 magnetization augmentation part 0.0522832 magnetization Broyden mixing: rms(total) = 0.53049E-01 rms(broyden)= 0.52992E-01 rms(prec ) = 0.71623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8515 2.4311 2.4311 1.4887 0.8469 0.5509 0.5509 0.6111 0.6111 0.2216 0.3815 0.3815 0.2815 0.2815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2622.03288679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.59515846 PAW double counting = 4063.17564550 -3963.95972056 entropy T*S EENTRO = -0.11355652 eigenvalues EBANDS = -625.54228046 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.72937080 eV energy without entropy = -105.61581428 energy(sigma->0) = -105.69151863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.3677897E-02 (-0.1373601E-03) number of electron 63.9999967 magnetization augmentation part 0.0577167 magnetization Broyden mixing: rms(total) = 0.24491E-01 rms(broyden)= 0.24383E-01 rms(prec ) = 0.32992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 2.6917 2.6917 1.5580 0.9924 0.8454 0.8454 0.5598 0.5598 0.4425 0.2216 0.2822 0.2822 0.3582 0.3435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2622.74499601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.61158776 PAW double counting = 4059.61830356 -3960.39863643 entropy T*S EENTRO = -0.11622754 eigenvalues EBANDS = -624.85134959 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.73304870 eV energy without entropy = -105.61682115 energy(sigma->0) = -105.69430618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6756034E-02 (-0.2897103E-03) number of electron 63.9999967 magnetization augmentation part 0.0782765 magnetization Broyden mixing: rms(total) = 0.72632E-01 rms(broyden)= 0.72516E-01 rms(prec ) = 0.98789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 2.7766 2.7766 1.5473 1.1702 0.7725 0.7725 0.7301 0.5559 0.5559 0.4617 0.2216 0.2825 0.2825 0.3795 0.3262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2623.52158496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.61634483 PAW double counting = 4052.59529904 -3953.37033287 entropy T*S EENTRO = -0.12172472 eigenvalues EBANDS = -624.08607562 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.73980473 eV energy without entropy = -105.61808001 energy(sigma->0) = -105.69922982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1316384E-02 (-0.1383929E-03) number of electron 63.9999967 magnetization augmentation part 0.0743645 magnetization Broyden mixing: rms(total) = 0.61083E-01 rms(broyden)= 0.61066E-01 rms(prec ) = 0.82800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 3.7167 2.5843 1.8366 1.1929 0.8707 0.7864 0.7864 0.5711 0.5711 0.4918 0.2216 0.2824 0.2824 0.3768 0.3768 0.3125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2623.76704916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.61836762 PAW double counting = 4052.26208203 -3953.03733511 entropy T*S EENTRO = -0.11912841 eigenvalues EBANDS = -623.84632767 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74112111 eV energy without entropy = -105.62199270 energy(sigma->0) = -105.70141164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1637174E-02 (-0.9061941E-04) number of electron 63.9999967 magnetization augmentation part 0.0672113 magnetization Broyden mixing: rms(total) = 0.22185E-01 rms(broyden)= 0.22100E-01 rms(prec ) = 0.30106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9704 3.9336 2.5912 1.8345 1.4522 0.9041 0.8276 0.8276 0.5644 0.5644 0.6230 0.4946 0.2216 0.2825 0.2825 0.3865 0.3865 0.3194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2624.27213161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.62923898 PAW double counting = 4052.39191356 -3953.16620492 entropy T*S EENTRO = -0.11749158 eigenvalues EBANDS = -623.35635229 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74275829 eV energy without entropy = -105.62526671 energy(sigma->0) = -105.70359443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2162010E-02 (-0.7946696E-04) number of electron 63.9999967 magnetization augmentation part 0.0568626 magnetization Broyden mixing: rms(total) = 0.33897E-01 rms(broyden)= 0.33791E-01 rms(prec ) = 0.45479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0395 4.6268 2.6258 2.1312 1.3018 1.3018 0.8619 0.8619 0.7560 0.7560 0.5611 0.5611 0.4798 0.2216 0.2825 0.2825 0.4064 0.3731 0.3191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2624.54085928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63241448 PAW double counting = 4052.77287222 -3953.54814520 entropy T*S EENTRO = -0.11507409 eigenvalues EBANDS = -623.09439799 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74492030 eV energy without entropy = -105.62984620 energy(sigma->0) = -105.70656227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.1653737E-02 (-0.1131744E-03) number of electron 63.9999967 magnetization augmentation part 0.0721793 magnetization Broyden mixing: rms(total) = 0.46041E-01 rms(broyden)= 0.45947E-01 rms(prec ) = 0.62012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0808 5.4257 2.6707 2.3756 1.5153 1.5153 0.8436 0.8041 0.8041 0.6862 0.5662 0.5662 0.4921 0.2216 0.2825 0.2825 0.3975 0.3975 0.3720 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2624.75615890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63208978 PAW double counting = 4053.60126933 -3954.37645802 entropy T*S EENTRO = -0.11888240 eigenvalues EBANDS = -622.87670339 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74657404 eV energy without entropy = -105.62769163 energy(sigma->0) = -105.70694657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1456708E-03 (-0.1962708E-04) number of electron 63.9999967 magnetization augmentation part 0.0672673 magnetization Broyden mixing: rms(total) = 0.22046E-01 rms(broyden)= 0.22038E-01 rms(prec ) = 0.29611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1139 6.0083 2.6814 2.5752 1.8161 1.4221 1.0252 0.7387 0.7387 0.7243 0.7243 0.5596 0.5596 0.4753 0.2216 0.2825 0.2825 0.4038 0.3775 0.3446 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2624.85992760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63295612 PAW double counting = 4054.12975209 -3954.90527908 entropy T*S EENTRO = -0.11781592 eigenvalues EBANDS = -622.77467488 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74671971 eV energy without entropy = -105.62890378 energy(sigma->0) = -105.70744773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4350202E-03 (-0.2872645E-04) number of electron 63.9999967 magnetization augmentation part 0.0594187 magnetization Broyden mixing: rms(total) = 0.18827E-01 rms(broyden)= 0.18737E-01 rms(prec ) = 0.25393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1382 6.4243 2.9233 2.5221 1.9714 1.2850 1.2850 0.7793 0.7793 0.7785 0.7785 0.5644 0.5644 0.5361 0.4686 0.4336 0.2216 0.2825 0.2825 0.3684 0.3360 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2624.91627902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63310791 PAW double counting = 4054.47430182 -3955.25014600 entropy T*S EENTRO = -0.11577138 eigenvalues EBANDS = -622.72063761 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74715473 eV energy without entropy = -105.63138334 energy(sigma->0) = -105.70856427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 386 total energy-change (2. order) :-0.2801138E-03 (-0.5867349E-05) number of electron 63.9999967 magnetization augmentation part 0.0621999 magnetization Broyden mixing: rms(total) = 0.53658E-02 rms(broyden)= 0.53611E-02 rms(prec ) = 0.72767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1691 6.6939 3.2168 2.2805 2.1572 1.5287 1.5287 0.9545 0.7398 0.7398 0.7716 0.7716 0.5620 0.5620 0.2216 0.4913 0.4913 0.2825 0.2825 0.4247 0.3718 0.3166 0.3308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2624.93237065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63163242 PAW double counting = 4054.55668814 -3955.33232932 entropy T*S EENTRO = -0.11643781 eigenvalues EBANDS = -622.70288718 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74743484 eV energy without entropy = -105.63099703 energy(sigma->0) = -105.70862224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 361 total energy-change (2. order) :-0.2187834E-03 (-0.1994466E-05) number of electron 63.9999967 magnetization augmentation part 0.0631121 magnetization Broyden mixing: rms(total) = 0.84636E-03 rms(broyden)= 0.79574E-03 rms(prec ) = 0.11305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2407 7.1380 3.6035 2.6806 2.0888 2.0888 1.3152 1.3152 0.7640 0.7640 0.8273 0.8273 0.5634 0.5634 0.6446 0.6446 0.4799 0.2216 0.2825 0.2825 0.4206 0.3723 0.3166 0.3310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2624.95085436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63107821 PAW double counting = 4054.49750130 -3955.27303708 entropy T*S EENTRO = -0.11665334 eigenvalues EBANDS = -622.68395791 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74765362 eV energy without entropy = -105.63100028 energy(sigma->0) = -105.70876918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2100266E-03 (-0.2060990E-05) number of electron 63.9999967 magnetization augmentation part 0.0621770 magnetization Broyden mixing: rms(total) = 0.46945E-02 rms(broyden)= 0.46923E-02 rms(prec ) = 0.63631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2355 7.3008 3.8535 2.6876 2.1036 2.1036 1.3545 1.3545 0.7760 0.7760 0.8013 0.8013 0.6900 0.6900 0.5628 0.5628 0.5163 0.4900 0.2216 0.2825 0.2825 0.4219 0.3721 0.3166 0.3311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2624.98014923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63159074 PAW double counting = 4054.51094332 -3955.28640726 entropy T*S EENTRO = -0.11640498 eigenvalues EBANDS = -622.65570581 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74786365 eV energy without entropy = -105.63145867 energy(sigma->0) = -105.70906199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.3363859E-04 (-0.4052063E-06) number of electron 63.9999967 magnetization augmentation part 0.0627865 magnetization Broyden mixing: rms(total) = 0.16578E-02 rms(broyden)= 0.16551E-02 rms(prec ) = 0.22430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 7.4418 4.1675 2.5139 2.5139 1.6398 1.6398 1.3261 0.9455 0.9455 0.8973 0.7465 0.7465 0.7802 0.5627 0.5627 0.5739 0.4827 0.2216 0.2825 0.2825 0.4212 0.3166 0.3310 0.3726 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2624.98709889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63163778 PAW double counting = 4054.45864915 -3955.23408495 entropy T*S EENTRO = -0.11659918 eigenvalues EBANDS = -622.64867076 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74789729 eV energy without entropy = -105.63129811 energy(sigma->0) = -105.70903090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) :-0.3026360E-04 (-0.3273498E-06) number of electron 63.9999967 magnetization augmentation part 0.0632317 magnetization Broyden mixing: rms(total) = 0.71504E-03 rms(broyden)= 0.70622E-03 rms(prec ) = 0.95401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 7.8223 4.6836 2.6848 2.6848 1.7696 1.7696 1.4236 1.4236 0.9156 0.9156 0.7502 0.7502 0.7650 0.7650 0.5627 0.5627 0.5696 0.4830 0.2216 0.2825 0.2825 0.4214 0.3166 0.3310 0.3720 0.3609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2624.99153227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63160946 PAW double counting = 4054.39798439 -3955.17341749 entropy T*S EENTRO = -0.11674856 eigenvalues EBANDS = -622.64409264 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74792755 eV energy without entropy = -105.63117899 energy(sigma->0) = -105.70901137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 315 total energy-change (2. order) :-0.3333670E-04 (-0.2662302E-06) number of electron 63.9999967 magnetization augmentation part 0.0631829 magnetization Broyden mixing: rms(total) = 0.45474E-03 rms(broyden)= 0.45444E-03 rms(prec ) = 0.61153E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 8.1370 5.0903 2.8430 2.8132 2.1236 1.6351 1.6351 1.2650 1.2650 0.9513 0.9513 0.7483 0.7483 0.7549 0.7549 0.5627 0.5627 0.5726 0.2216 0.2825 0.2825 0.4828 0.4213 0.3721 0.3166 0.3310 0.3589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2624.99701437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63160903 PAW double counting = 4054.34900684 -3955.12445745 entropy T*S EENTRO = -0.11675153 eigenvalues EBANDS = -622.63862297 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74796089 eV energy without entropy = -105.63120936 energy(sigma->0) = -105.70904371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1631851E-04 (-0.1959728E-06) number of electron 63.9999967 magnetization augmentation part 0.0631550 magnetization Broyden mixing: rms(total) = 0.34250E-03 rms(broyden)= 0.34246E-03 rms(prec ) = 0.45914E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 8.3655 5.6488 3.2789 2.7839 2.2857 1.8686 1.8686 1.3536 1.3536 1.0668 0.9050 0.9050 0.7502 0.7502 0.7568 0.7568 0.5627 0.5627 0.5716 0.4829 0.2216 0.2825 0.2825 0.4213 0.3721 0.3166 0.3310 0.3585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2625.00075145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63171300 PAW double counting = 4054.35460428 -3955.13005924 entropy T*S EENTRO = -0.11673137 eigenvalues EBANDS = -622.63502200 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74797721 eV energy without entropy = -105.63124584 energy(sigma->0) = -105.70906675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) :-0.5202000E-05 (-0.1124120E-06) number of electron 63.9999967 magnetization augmentation part 0.0631550 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 879.50227813 -Hartree energ DENC = -2625.00096455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.63169854 PAW double counting = 4054.35282709 -3955.12827431 entropy T*S EENTRO = -0.11669588 eigenvalues EBANDS = -622.63484286 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74798241 eV energy without entropy = -105.63128653 energy(sigma->0) = -105.70908378 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of 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29 -5.2115 2.05263 30 -5.1205 1.79926 31 -5.0645 1.44894 32 -5.0632 1.43919 33 -5.0225 1.11270 34 -4.5057 -0.00214 35 -3.1979 -0.00000 36 -3.0989 -0.00000 37 -2.7989 -0.00000 38 -2.5944 -0.00000 39 -2.0873 -0.00000 40 -1.1286 -0.00000 41 -1.0801 -0.00000 42 -0.7751 -0.00000 43 -0.4916 -0.00000 44 -0.3576 -0.00000 45 -0.0630 -0.00000 46 0.0383 -0.00000 47 0.2794 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.8607 2.00000 2 -19.8558 2.00000 3 -19.3404 2.00000 4 -18.0536 2.00000 5 -13.4932 2.00000 6 -13.2614 2.00000 7 -12.9371 2.00000 8 -12.1132 2.00000 9 -11.6606 2.00000 10 -11.6180 2.00000 11 -10.0703 2.00000 12 -9.2486 2.00000 13 -9.0585 2.00000 14 -8.8690 2.00000 15 -8.7144 2.00000 16 -8.4931 2.00000 17 -8.4637 2.00000 18 -7.8808 2.00000 19 -7.8507 2.00000 20 -7.6936 2.00000 21 -7.4696 2.00000 22 -7.4045 2.00000 23 -7.1511 2.00000 24 -6.6913 2.00000 25 -6.4634 2.00000 26 -6.0916 2.00000 27 -5.7652 2.00000 28 -5.2924 2.06231 29 -5.2120 2.05313 30 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1.44640 32 -5.0628 1.43652 33 -5.0226 1.11387 34 -4.5047 -0.00210 35 -3.1970 -0.00000 36 -3.0989 -0.00000 37 -2.7982 -0.00000 38 -2.5946 -0.00000 39 -2.0858 -0.00000 40 -1.1266 -0.00000 41 -1.0772 -0.00000 42 -0.7796 -0.00000 43 -0.4839 -0.00000 44 -0.3415 -0.00000 45 -0.0150 -0.00000 46 0.0704 -0.00000 47 0.2228 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.795 16.563 0.001 0.001 0.001 0.003 0.003 0.004 16.563 19.888 0.001 0.001 0.001 0.004 0.004 0.004 0.001 0.001 -7.184 0.000 0.002 -9.929 0.000 0.003 0.001 0.001 0.000 -7.160 0.003 0.000 -9.893 0.005 0.001 0.001 0.002 0.003 -7.188 0.003 0.005 -9.936 0.003 0.004 -9.929 0.000 0.003 -13.070 0.000 0.004 0.003 0.004 0.000 -9.893 0.005 0.000 -13.015 0.007 0.004 0.004 0.003 0.005 -9.936 0.004 0.007 -13.081 total augmentation occupancy for first ion, spin component: 1 4.713 -1.655 -0.265 -0.191 -0.276 0.056 0.043 0.073 -1.655 0.712 0.230 0.187 0.224 -0.030 -0.028 -0.044 -0.265 0.230 1.671 0.046 -0.149 -0.222 -0.019 0.055 -0.191 0.187 0.046 1.650 0.162 -0.019 -0.144 -0.043 -0.276 0.224 -0.149 0.162 1.757 0.055 -0.044 -0.256 0.056 -0.030 -0.222 -0.019 0.055 0.037 0.003 -0.012 0.043 -0.028 -0.019 -0.144 -0.044 0.003 0.016 0.009 0.073 -0.044 0.055 -0.043 -0.256 -0.012 0.009 0.044 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 1011.27476 284.03707 -415.81161 270.75863 320.12713 -16.51753 Hartree 1507.97836 887.72019 229.30664 179.70042 210.34799 -0.12054 E(xc) -217.08238 -216.99633 -217.64273 0.20166 0.66282 -0.07800 Local -3164.80731 -1812.05087 -456.20224 -437.68723 -521.42016 16.33732 n-local 122.02657 121.44611 126.36125 2.85699 1.21406 -3.09137 augment -23.96830 -24.14801 -24.24894 -0.30067 -0.32134 0.43404 Kinetic 740.06891 720.32810 737.94186 -11.48432 -19.31680 8.86934 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0401087 -34.1944418 -14.8264828 4.0454831 -8.7063036 5.8332617 in kB -14.1229771 -25.3636849 -10.9975253 3.0007321 -6.4578899 4.3268147 external PRESSURE = -16.8280624 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.538E+02 -.117E+02 -.247E+02 0.583E+02 0.169E+02 0.304E+02 -.497E+01 -.600E+01 -.605E+01 -.144E-04 -.108E-03 0.733E-04 0.171E+02 -.362E+02 0.498E+01 -.201E+02 0.417E+02 -.132E+02 0.328E+01 -.723E+01 0.712E+01 0.496E-04 -.356E-04 -.104E-03 0.634E+02 0.101E+03 0.143E+02 -.685E+02 -.110E+03 0.132E+02 0.867E+01 0.132E+02 -.254E+02 -.173E-03 -.164E-03 -.224E-03 -.211E+02 -.754E+02 -.380E+02 0.252E+02 0.799E+02 0.368E+02 -.321E+01 -.618E+01 0.405E+00 -.438E-05 0.147E-02 -.149E-04 0.607E+02 0.848E+01 0.439E+02 -.573E+02 -.820E+01 -.420E+02 0.386E+00 -.190E+01 -.223E+01 -.135E-02 0.709E-04 -.835E-03 -.463E+02 0.614E+02 -.225E+01 0.468E+02 -.647E+02 0.326E+01 -.356E+01 0.499E+01 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-.179E+02 0.297E+02 -.126E+01 0.220E+01 -.144E+01 -.513E-04 -.997E-05 0.161E-04 0.430E+01 -.379E+02 -.214E+02 -.477E+01 0.398E+02 0.225E+02 0.779E+00 -.247E+01 -.144E+01 -.368E-05 0.558E-04 0.298E-04 0.302E+02 -.178E+02 -.179E+02 -.313E+02 0.188E+02 0.176E+02 0.204E+01 -.121E+01 -.687E+00 -.223E-04 0.103E-04 0.249E-04 -.424E+01 -.378E+00 -.462E+02 0.694E+01 0.930E+00 0.516E+02 -.123E+01 -.442E+00 -.336E+01 -.756E-05 -.263E-05 0.553E-04 0.182E+02 0.322E+02 -.181E+02 -.184E+02 -.334E+02 0.178E+02 0.114E+01 0.233E+01 -.542E-02 -.297E-04 -.415E-04 0.345E-06 0.138E+02 0.347E+02 0.700E+02 -.147E+02 -.364E+02 -.780E+02 0.625E+00 0.254E+01 0.662E+01 -.341E-04 -.190E-04 -.273E-04 0.272E+02 -.205E+02 0.779E+01 -.328E+02 0.196E+02 -.696E+01 0.155E+01 -.142E+01 -.131E+01 -.446E-04 -.717E-04 -.612E-04 ----------------------------------------------------------------------------------------------- -.309E+01 0.464E+00 0.328E+02 0.355E-13 -.142E-13 -.400E-13 0.310E+01 -.470E+00 -.328E+02 -.103E-02 -.762E-03 -.295E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.75161 5.65082 6.55955 -0.551473 -0.857923 -0.331182 11.85076 5.65588 6.56962 0.233769 -1.697945 -1.113556 10.42237 3.18059 5.03920 3.528455 4.040905 2.195104 3.56980 8.10752 7.11155 0.883458 -1.623657 -0.799285 1.93643 5.73598 5.90684 3.768782 -1.627132 -0.330607 4.77172 3.89738 6.45409 -3.075749 1.704849 -2.519559 12.05787 4.56792 4.76216 1.182663 1.281661 -0.291304 13.30106 6.64879 7.01498 -1.545902 -1.407558 -0.510158 10.77071 5.09447 7.82551 -2.905020 -0.852023 -0.517901 3.59045 11.90162 4.25580 -0.007383 -0.106664 0.049107 2.10687 8.86467 8.44147 1.381465 -0.987614 -1.221416 5.38317 6.99418 7.11511 -1.885718 1.076127 -0.079270 2.00857 7.21862 5.86764 -0.807800 0.550655 0.036388 1.33701 5.06994 7.11749 -0.505585 0.197535 -0.464514 1.86169 5.04248 4.45133 -0.472700 0.717645 1.376691 5.56692 3.72539 5.05757 -0.620434 0.386647 1.535276 3.50925 2.92640 6.29041 1.253492 0.647344 0.407815 5.55149 3.81077 7.64333 0.714856 -0.211023 0.914094 3.51071 8.39559 4.27205 0.051021 0.131826 1.375409 11.47955 6.64640 4.19952 0.776180 -2.498494 -0.100313 13.55915 3.85015 3.75219 -1.760518 0.960254 1.525099 13.70312 6.84152 5.57880 0.727410 0.383121 0.291251 14.05117 5.56882 7.78784 0.311399 0.929391 -0.091656 12.92275 7.92361 7.76879 0.308075 -0.542884 -0.277773 9.45261 5.92924 8.16819 0.942226 -0.272741 -0.953867 11.31738 5.25883 9.08952 1.469720 0.109647 2.035946 10.12280 3.63905 7.79662 0.939669 1.153127 -0.345876 10.34249 2.87744 4.06818 -0.271842 0.822869 -1.312060 10.65707 4.61154 5.31166 -4.062517 -2.407944 -0.481885 ----------------------------------------------------------------------------------- total drift: 0.008347 -0.007029 0.010299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -105.7479824098 eV energy without entropy= -105.6312865325 energy(sigma->0) = -105.70908378 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.024 1.876 0.003 2.903 2 0.989 2.056 0.006 3.051 3 1.065 1.863 0.011 2.939 4 0.879 0.467 0.023 1.369 5 0.710 0.889 0.122 1.721 6 0.696 0.875 0.102 1.672 7 0.735 0.663 0.086 1.484 8 0.695 0.942 0.143 1.780 9 0.687 0.987 0.164 1.837 10 1.324 2.525 0.000 3.850 11 0.108 0.000 0.000 0.108 12 0.098 0.000 0.000 0.099 13 0.149 0.001 0.000 0.150 14 0.144 0.001 0.000 0.144 15 0.134 0.000 0.000 0.134 16 0.134 0.000 0.000 0.134 17 0.136 0.000 0.000 0.137 18 0.155 0.001 0.000 0.156 19 0.097 0.000 0.000 0.097 20 0.106 0.000 0.000 0.106 21 0.111 0.000 0.000 0.111 22 0.147 0.001 0.000 0.148 23 0.145 0.001 0.000 0.145 24 0.143 0.001 0.000 0.144 25 0.140 0.000 0.000 0.141 26 0.164 0.001 0.000 0.165 27 0.137 0.000 0.000 0.138 28 0.161 0.004 0.000 0.165 29 0.123 0.002 0.000 0.125 -------------------------------------------------- tot 11.34 13.16 0.66 25.15 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 30.790 User time (sec): 29.196 System time (sec): 1.594 Elapsed time (sec): 30.908 Maximum memory used (kb): 1213732. Average memory used (kb): N/A Minor page faults: 196671 Major page faults: 0 Voluntary context switches: 419